2-[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethanol

C24H27N7O3 — CID 66599983

IUPAC2-[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethanol
SMILESCOc1ccc(Nc2ncc(CCO)cc2-c2nc(C)nc3c2ncn3C2CCCCO2)cn1
InChIInChI=1S/C24H27N7O3/c1-15-28-21(22-24(29-15)31(14-27-22)20-5-3-4-10-34-20)18-11-16(8-9-32)12-26-23(18)30-17-6-7-19(33-2)25-13-17/h6-7,11-14,20,32H,3-5,8-10H2,1-2H3,(H,26,30)
InChIKeyJVBJPOFOPOSPIN-UHFFFAOYSA-N
MW461.53 g/mol
LogP3.58
Rot. Bonds7

About 2-[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethanol

2-[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethanol (PubChem CID 66599983) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is 2-[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethanol.

Molecular Properties

Compound Name2-[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethanol
PubChem CID66599983
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Name2-[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethanol
SMILESCOc1ccc(Nc2ncc(CCO)cc2-c2nc(C)nc3c2ncn3C2CCCCO2)cn1
InChIInChI=1S/C24H27N7O3/c1-15-28-21(22-24(29-15)31(14-27-22)20-5-3-4-10-34-20)18-11-16(8-9-32)12-26-23(18)30-17-6-7-19(33-2)25-13-17/h6-7,11-14,20,32H,3-5,8-10H2,1-2H3,(H,26,30)
InChIKeyJVBJPOFOPOSPIN-UHFFFAOYSA-N
XLogP3.58
TPSA120.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethanol?
The IUPAC name of 2-[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethanol (CID 66599983) is 2-[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethanol.
What is the SMILES notation for 2-[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethanol?
The canonical SMILES for 2-[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethanol is COc1ccc(Nc2ncc(CCO)cc2-c2nc(C)nc3c2ncn3C2CCCCO2)cn1.
What is the InChIKey of 2-[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethanol?
The InChIKey is JVBJPOFOPOSPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-15-28-21(22-24(29-15)31(14-27-22)20-5-3-4-10-34-20)18-11-16(8-9-32)12-26-23(18)30-17-6-7-19(33-2)25-13-17/h6-7,11-14,20,32H,3-5,8-10H2,1-2H3,(H,26,30).
What are the key properties of 2-[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethanol?
2-[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethanol has a molecular weight of 461.53 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethanol is sourced from PubChem (CID 66599983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).